2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C17H22N2O4S — CID 60531420

IUPAC2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)NC3CCCC(C)C3)cc2S1(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-3-19-17(21)14-8-7-12(10-15(14)24(19,22)23)16(20)18-13-6-4-5-11(2)9-13/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,18,20)
InChIKeyZXXUGOGRZLTUNO-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.16
Rot. Bonds3

About 2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 60531420) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID60531420
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)NC3CCCC(C)C3)cc2S1(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-3-19-17(21)14-8-7-12(10-15(14)24(19,22)23)16(20)18-13-6-4-5-11(2)9-13/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,18,20)
InChIKeyZXXUGOGRZLTUNO-UHFFFAOYSA-N
XLogP2.16
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-(2-ethylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60529982
2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120557018
N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 98786378
N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119572162
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
CID 119188345
N-(3-methylcyclohexyl)-4-[4-[(3-methylcyclohexyl)carbamoyl]phenyl]benzamide
CID 66710031
2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120650851
4-methyl-N-[(1R,3R)-3-methylcyclohexyl]benzamide
CID 41098153
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
CID 120703198
2-(aminomethyl)-N-(3-methylcyclohexyl)pyridine-4-carboxamide
CID 114325626
N-(2,4-difluorophenyl)-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527504
N-(3-methylcyclohexyl)-4-(propylamino)benzamide
CID 62169172

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 60531420) is 2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is CCN1C(=O)c2ccc(C(=O)NC3CCCC(C)C3)cc2S1(=O)=O.
What is the InChIKey of 2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is ZXXUGOGRZLTUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-19-17(21)14-8-7-12(10-15(14)24(19,22)23)16(20)18-13-6-4-5-11(2)9-13/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,18,20).
What are the key properties of 2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 60531420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).